LAMMPS (18 Feb 2013)
# ReaxFF potential for TATB system
# this run is equivalent to reax/in.reax.tatb,

units		real

atom_style	charge
read_data	data.tatb
  triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
  1 by 1 by 1 MPI processor grid
  384 atoms

pair_style      reax/c control.reax_c.tatb
pair_coeff      * * ffield.reax 1 2 3 4

compute reax all pair reax/c

variable eb  	 equal c_reax[1]
variable ea  	 equal c_reax[2]
variable elp 	 equal c_reax[3]
variable emol 	 equal c_reax[4]
variable ev 	 equal c_reax[5]
variable epen 	 equal c_reax[6]
variable ecoa 	 equal c_reax[7]
variable ehb 	 equal c_reax[8]
variable et 	 equal c_reax[9]
variable eco 	 equal c_reax[10]
variable ew 	 equal c_reax[11]
variable ep 	 equal c_reax[12]
variable efi 	 equal c_reax[13]
variable eqeq 	 equal c_reax[14]

neighbor	2.5 bin
neigh_modify	delay 0 every 5 check no

fix		1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c

thermo		5
thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq

timestep	0.0625

#dump		1 all custom 100 dump.reaxc.tatb id type q x y z

#dump		1 all image 5 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	1 pad 3

fix 		3 all reax/c/bonds 1 1 25 bonds.reaxc.tatb

run		25
Memory usage per processor = 23.0386 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq 
       0            0   -44760.998   -44760.998    7827.7865   -61120.591     486.4378    4.7236377            0    1574.1033    20.788929   -279.51642   -1556.4696    252.57147   -655.84699    18862.412   -8740.6398            0    6391.0278 
       5   0.61603967   -44761.698   -44760.994    8934.6346   -61118.769    486.81263    4.7234094            0    1573.9241    20.768834   -278.24084   -1557.6713    252.64377   -655.74435    18859.379   -8738.1911            0    6388.6671 
      10    2.3525552   -44763.227   -44760.541    12288.583   -61113.174    487.82738    4.7226863            0     1573.411    20.705939   -274.50357   -1560.7569    252.85309   -655.44063    18850.391   -8730.9762            0    6381.7139 
      15    4.9013321    -44766.36   -44760.764    17716.956   -61103.434    489.14722    4.7213644            0    1572.6349    20.593139   -268.56847   -1566.3829    252.95174   -654.96611    18835.777   -8719.2549            0    6370.4211 
      20     7.829462   -44769.686   -44760.747    25205.546   -61089.006    490.21314     4.719302            0    1571.7022    20.420943   -260.85565   -1573.7378     253.3539   -654.31623     18816.07   -8703.5195            0    6355.2708 
      25    10.697905   -44772.904   -44760.691    34232.775   -61069.308    490.25888    4.7163736            0    1570.7397    20.181346   -251.91377   -1582.3261    253.82253   -653.53184    18791.975   -8684.3691            0    6336.8499 
Loop time of 3.50117 on 1 procs for 25 steps with 384 atoms

Pair  time (%) = 2.71245 (77.4727)
Neigh time (%) = 0.40859 (11.6701)
Comm  time (%) = 0.00248218 (0.0708956)
Outpt time (%) = 0.000218868 (0.00625129)
Other time (%) = 0.377427 (10.78)

Nlocal:    384 ave 384 max 384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7559 ave 7559 max 7559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    286828 ave 286828 max 286828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286828
Ave neighs/atom = 746.948
Neighbor list builds = 5
Dangerous builds = 0

